7-(isoquinoline-5-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 647039
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C22H17N5O2/c28-21-17-8-11-27(13-19(17)25-20(26-21)18-6-1-2-9-24-18)22(29)16-5-3-4-14-12-23-10-7-15(14)16/h1-7,9-10,12H,8,11,13H2,(H,25,26,28)
• InChIKey: UCVMWPKOCZSASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(isoquinoline-5-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(isoquinoline-5-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(isoquinolin-5-ylcarbonyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1361351
• LogD (pH = 7.4): 1.1327397
• Log P: 1.1520684
• 摩尔折射率: 108.4414 cm^3
• 极化性: 41.585266 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2